4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C19H20F2N4O2 — CID 71187496

IUPAC4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESNc1ncnn2c(C3CCC(O)CC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H20F2N4O2/c20-15-5-11(6-16(21)14(15)8-26)13-7-17(10-1-3-12(27)4-2-10)25-18(13)19(22)23-9-24-25/h5-7,9-10,12,26-27H,1-4,8H2,(H2,22,23,24)
InChIKeyFNCYKJHXAILKLO-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.77
Rot. Bonds3

About 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 71187496) has the molecular formula C19H20F2N4O2 and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID71187496
Molecular FormulaC19H20F2N4O2
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESNc1ncnn2c(C3CCC(O)CC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C19H20F2N4O2/c20-15-5-11(6-16(21)14(15)8-26)13-7-17(10-1-3-12(27)4-2-10)25-18(13)19(22)23-9-24-25/h5-7,9-10,12,26-27H,1-4,8H2,(H2,22,23,24)
InChIKeyFNCYKJHXAILKLO-UHFFFAOYSA-N
XLogP2.77
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 71187496) is 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is Nc1ncnn2c(C3CCC(O)CC3)cc(-c3cc(F)c(CO)c(F)c3)c12.
What is the InChIKey of 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is FNCYKJHXAILKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2/c20-15-5-11(6-16(21)14(15)8-26)13-7-17(10-1-3-12(27)4-2-10)25-18(13)19(22)23-9-24-25/h5-7,9-10,12,26-27H,1-4,8H2,(H2,22,23,24).
What are the key properties of 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 374.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 71187496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).